REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ot0_1_F DATA FIRST_RESID 498 DATA SEQUENCE DEWD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 498 D HA 0.000 nan 4.640 nan 0.000 0.175 498 D C 0.000 176.370 176.300 0.117 0.000 2.045 498 D CA 0.000 54.048 54.000 0.080 0.000 0.868 498 D CB 0.000 40.842 40.800 0.070 0.000 0.688 499 E N 1.367 121.679 120.200 0.187 0.000 2.476 499 E HA 0.065 4.415 4.350 -0.000 0.000 0.199 499 E C 0.810 177.527 176.600 0.194 0.000 1.021 499 E CA -0.071 56.428 56.400 0.165 0.000 0.907 499 E CB 0.760 30.544 29.700 0.140 0.000 0.974 499 E HN 0.432 nan 8.360 nan 0.000 0.489 500 W N 1.708 123.008 121.300 -0.000 0.000 2.494 500 W HA 0.064 4.724 4.660 -0.000 0.000 0.286 500 W C 0.493 177.012 176.519 -0.000 0.000 1.218 500 W CA 0.522 57.867 57.345 -0.000 0.000 1.313 500 W CB 0.190 29.650 29.460 -0.000 0.000 1.105 500 W HN -0.073 nan 8.180 nan 0.000 0.561 501 D N 0.000 120.532 120.400 0.221 0.000 6.856 501 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 501 D CA 0.000 54.074 54.000 0.123 0.000 0.868 501 D CB 0.000 40.867 40.800 0.112 0.000 0.688 501 D HN 0.000 nan 8.370 nan 0.000 0.683